(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C28H23F2N3O4S — CID 170388974

IUPAC(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cccc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C28H23F2N3O4S/c29-23-10-20(11-26-22(23)14-37-15-27(30)38(26,35)36)28(34)32-13-21-9-19-8-17(6-7-18(19)12-31-21)25-3-1-2-24(33-25)16-4-5-16/h1-3,6-12,16,27H,4-5,13-15H2,(H,32,34)/t27-/m1/s1
InChIKeyHGGQYVIDVJLGPX-HHHXNRCGSA-N
MW535.57 g/mol
LogP4.84
Rot. Bonds5

About (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388974) has the molecular formula C28H23F2N3O4S and a molecular weight of 535.57 g/mol. Its IUPAC name is (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388974
Molecular FormulaC28H23F2N3O4S
Molecular Weight535.57 g/mol
Exact Mass535.14
IUPAC Name(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cccc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C28H23F2N3O4S/c29-23-10-20(11-26-22(23)14-37-15-27(30)38(26,35)36)28(34)32-13-21-9-19-8-17(6-7-18(19)12-31-21)25-3-1-2-24(33-25)16-4-5-16/h1-3,6-12,16,27H,4-5,13-15H2,(H,32,34)/t27-/m1/s1
InChIKeyHGGQYVIDVJLGPX-HHHXNRCGSA-N
XLogP4.84
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146208783
N-[(1S)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 146208785
N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 153327515
N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 163300899
(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337713
(2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337788
(2R)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388349
(2R)-N-[[2-[6-[(1S)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388467
(2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388469
(2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388533
(2R)-N-[[2-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388627
(2R)-N-[[2-[6-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388630

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388974) is (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2cc(-c3cccc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is HGGQYVIDVJLGPX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23F2N3O4S/c29-23-10-20(11-26-22(23)14-37-15-27(30)38(26,35)36)28(34)32-13-21-9-19-8-17(6-7-18(19)12-31-21)25-3-1-2-24(33-25)16-4-5-16/h1-3,6-12,16,27H,4-5,13-15H2,(H,32,34)/t27-/m1/s1.
What are the key properties of (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).